MMsINC Database Search


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MMsINC code: MMs02486313

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

OC1C[NH+](CCC1(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H21NO/c1-19-13-12-18(17(20)14-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,20H,12-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1034 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -2.9585	SlogP: 1.252	Reactive groups: 0

Topological Properties
Globularity: 0.295182	Sterimol/B1: 2.80498	Sterimol/B2: 3.63743	Sterimol/B3: 3.75696
Sterimol/B4: 8.01913	Sterimol/L: 13.0664

Surface and Volume Properties
Accessible surface: 496.341	Positive charged surface: 350.939	Negative charged surface: 145.402	Volume: 289.25
Hydrophobic surface: 426.343	Hydrophilic surface: 69.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02486312
NCID-ZINC05699651